CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01462_p0_t0 (1647)

Formula C₂₂H₂₈N₄O₃

MW 396.49

InChIKey PXDBZSCGSQSKST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.6904

PSA 79.95

MR 115.92

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.14325

PM7_Total_Energy_ev -4707.11116

PM7_Electronic_Energy_ev -40816.02245

PM7_Dipole_Debye 8.45125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 414.08

PM7_COSMO_Volue_cubic_ang 496.79

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 3.2565627333831215

OPENEYE_Name 2-[2-[(4-ethoxyphenyl)methyl]-5-nitro-benzimidazol-1-yl]-~{N},~{N}-diethyl-ethanamine

SMILES c1cc(ccc1Cc2nc3cc(ccc3n2CCN(CC)CC)[N+](=O)[O-])OCC

Canonical_SMILES CCOc1ccc(cc1)Cc1nc2c(n1CCN(CC)CC)ccc(c2)[N](=O)O

InChI 1/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3

InChI_3D 1S/C22H29N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3,(H,27,28)

AuxInfo 1/0/N:14,15,16,19,20,22,1,2,4,5,6,3,21,18,17,7,8,11,12,9,10,13,23,25,24,26,27,28,29/E:(1,2)(4,5)(7,8)(10,11)(27,28)/CRV:26.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;;;;;s8s13;;s14;s15;s18;s16;s9d13;s10s13s18;s19s20s21;s11;s26;d26;s12s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:5.7834,-1.371,0;5.7832,.364,0;.868,.5079,0;;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;7.2962,-.5034,0;3.2858,-.5036,0;5.5773,3.5799,0;2.2827,4.6505,0;9.2963,-2.2353,0;4.2858,-.5035,0;3.0029,1.262,0;4.5991,3.372,0;2.9518,3.9073,0;3.3119,2.2131,0;8.7963,-1.3693,0;2.6938,-1.3184,0;2.6938,.311,0;3.621,3.1641,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.732,-1.0082,0;8.2962,-.5033,0;5.5327,-1.8036,0;5.5326,.7967,0;.868,1.0079,0;-.4337,.2487,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;5.6812,3.0908,0;5.4733,4.069,0;6.0663,3.6838,0;2.6543,4.985,0;1.9112,4.3159,0;1.9482,5.0221,0;8.8633,-2.4853,0;9.7293,-1.9853,0;9.5463,-2.6683,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.5273,1.4166,0;3.4784,1.1075,0;4.4952,3.8611,0;4.703,2.8829,0;2.5803,3.5728,0;3.3234,4.2419,0;3.7874,2.0586,0;2.8364,2.3676,0;9.2292,-1.1193,0;8.3633,-1.6193,0;

Duplicates DB01462_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t0.sdf

Formula	C₂₂H₂₈N₄O₃
MW	396.49
InChIKey	PXDBZSCGSQSKST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.6904
PSA	79.95
MR	115.92
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.14325
PM7_Total_Energy_ev	-4707.11116
PM7_Electronic_Energy_ev	-40816.02245
PM7_Dipole_Debye	8.45125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	414.08
PM7_COSMO_Volue_cubic_ang	496.79
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	3.2565627333831215
OPENEYE_Name	2-[2-[(4-ethoxyphenyl)methyl]-5-nitro-benzimidazol-1-yl]-~{N},~{N}-diethyl-ethanamine
SMILES	c1cc(ccc1Cc2nc3cc(ccc3n2CCN(CC)CC)[N+](=O)[O-])OCC
Canonical_SMILES	CCOc1ccc(cc1)Cc1nc2c(n1CCN(CC)CC)ccc(c2)[N](=O)O
InChI	1/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
InChI_3D	1S/C22H29N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3,(H,27,28)
AuxInfo	1/0/N:14,15,16,19,20,22,1,2,4,5,6,3,21,18,17,7,8,11,12,9,10,13,23,25,24,26,27,28,29/E:(1,2)(4,5)(7,8)(10,11)(27,28)/CRV:26.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;;;;;s8s13;;s14;s15;s18;s16;s9d13;s10s13s18;s19s20s21;s11;s26;d26;s12s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:5.7834,-1.371,0;5.7832,.364,0;.868,.5079,0;;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;7.2962,-.5034,0;3.2858,-.5036,0;5.5773,3.5799,0;2.2827,4.6505,0;9.2963,-2.2353,0;4.2858,-.5035,0;3.0029,1.262,0;4.5991,3.372,0;2.9518,3.9073,0;3.3119,2.2131,0;8.7963,-1.3693,0;2.6938,-1.3184,0;2.6938,.311,0;3.621,3.1641,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.732,-1.0082,0;8.2962,-.5033,0;5.5327,-1.8036,0;5.5326,.7967,0;.868,1.0079,0;-.4337,.2487,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;5.6812,3.0908,0;5.4733,4.069,0;6.0663,3.6838,0;2.6543,4.985,0;1.9112,4.3159,0;1.9482,5.0221,0;8.8633,-2.4853,0;9.7293,-1.9853,0;9.5463,-2.6683,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.5273,1.4166,0;3.4784,1.1075,0;4.4952,3.8611,0;4.703,2.8829,0;2.5803,3.5728,0;3.3234,4.2419,0;3.7874,2.0586,0;2.8364,2.3676,0;9.2292,-1.1193,0;8.3633,-1.6193,0;
Duplicates	DB01462_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01462_p0_t0.sdf